EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K6BV95MJT8
EPA CompTox	DTXSID90190585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K6BV95MJT8

EPA CompTox

DTXSID90190585


InChI Key	KJMCAXYHYPDRAV-UHFFFAOYSA-N
Smiles	CC1C(=O)OC(C)(C)OC1=O
InChI	InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3

InChI Key

KJMCAXYHYPDRAV-UHFFFAOYSA-N

Smiles

CC1C(=O)OC(C)(C)OC1=O

InChI

InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3

Property Name	Value
Molecular Formula	C7H10O4
Molecular Weight	158.06
AlogP	0.46
Hydrogen Bond Acceptor	4.0
Polar Surface Area	52.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H10O4

Molecular Weight

158.06

AlogP

0.46

Hydrogen Bond Acceptor

4.0

Polar Surface Area

52.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3709-18-0
NORMAN SUSDAT
FDA SRS	K6BV95MJT8
PubChem	77299
ChemSpider	69718.0

Resources

Reference

CAS NUMBER

3709-18-0

NORMAN SUSDAT

FDA SRS

K6BV95MJT8

PubChem

77299

ChemSpider

69718.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2,5-TRIMETHYL-1,3-DIOXANE-4,6-DIONE

Structure

Physicochemical Descriptors

Cross References